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Impact of Genomics and in Silico Related Technologies in the Drug Discovery Process

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Chinese Journal of Chemistry 2003年第10期21卷 1241-1246页

作者： LEATUTE jean-baptiste DepartmentofValorizationandIndustrialRelationships Paris7University2PlaceJussieu75005ParisFrance

In order to evaluate to what extent will genomics and in silico related technologies improve overall drug discovery process, we analyzed three studies comparing cost, time and attrition rate at each step of the dr... 详细信息

关键词： in silico drug discovery bioinformatics chemoinformatics drug design functional and structural genomics virtual screening

Dry reforming of methane on doped Ni nanoparticles:Featureassisted optimizations and ranking of doping metals for direct activations of CH_(4) and CO_(2)

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Nano Research 2022年第10期15卷 9670-9682页

作者： Shiru Lin jean-baptiste Tristan Yang Wang Junwei Lucas Bao Department of Chemistry Boston CollegeChestnut HillMassachusetts 02467USA Department of Computer Science Boston CollegeChestnut HillMassachusetts 02467USA

As a vital energy resource and raw material for many industrial products,syngas(CO and H_(2))is of great *** reforming of methane(DRM)is an important approach to producing syngas(with a hydrogen-to-carbon-monoxide ratio of 1:1 in principle)from methane and carbon dioxide,with a lower operational cost as compared to other reforming ***,many pure metallic catalysts used in DRM face deactivation issues due to coke formation or sintering of the metal particles.A systematic search for highly efficient metallic catalysts,which reduce the reaction barriers for the rate-determining steps and resist carbon deposition,is urgently *** is a typical low-cost transition metal for activating the C–H bond in *** this work,we applied a two-step workflow to search for nickel-based bimetallic catalysts with doping metals M(M-Ni)by combining density functional theory(DFT)calculations and machine learning(ML).We focus on the two critical steps in DRM—CH_(4) and CO_(2) direct *** used DFT and slab models for the Ni(111)facet to explore the relevant reaction pathways and constructed a data set containing structural and energetic information for representative M-Ni *** used this dataset to train ML models with chemical-knowledge-based features and predicted CH_(4) and CO_(2) dissociation energies and barriers,which revealed the composition–activity relationships of the bimetallic *** also used these models to rank the predicted catalytic performance of candidate systems to demonstrate the applicability of ML for catalyst *** emphasized that ML ranking models would be more valuable than regression models in high-throughput ***,we used our trained model to screen 12 unexplored M-Ni systems and showed that the DFT-computed energies and barriers are very close to the ML-predicted values for top candidates,validating the robustness of the trained model.

关键词： Ni-based bimetallic catalysts dry reforming of methane syngas production CH_(4)and CO_(2)direct activations ranking model

Formation mechanisms of sub-micron pharmaceutical composite particles derived from far-and near-field Raman microscopy

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Journal of Pharmaceutical Analysis 2021年第4期11卷 480-489页

作者： Jakob Hübner jean-baptiste Coty Yan Busby Denis Spitzer Nanomateriaux pour Les Systemes Sous Sollicitations Extr^emes(NS3E) ISL-CNRS-UNISTRA UMR 3208French-German Research Institute of Saint-Louis5Rue Du General CassagnouB.P.7003468301Saint-LouisFrance Spinofrin SAS 20 Bis Rue Danjou92100BoulogneBillancourtFrance

Surface enhanced Raman spectroscopy(SERS) and confocal Raman microscopy are applied to investigate the structure and the molecular arrangement of sub-micron furosemide and polyvinylpyrrolidone(furosemide/PVP) particles produced by spray flash evaporation(SFE). Morphology, size and crystallinity of furosemide/PVP particles are analyzed by scanning electron microscopy(SEM) and X-ray powder diffraction(XRPD). Far-field Raman spectra and confocal far-field Raman maps of furosemide/PVP particles are interpreted based on the far-field Raman spectra of pure furosemide and PVP *** far-field Raman microscopy shows that furosemide/PVP particles feature an intermixture of furosemide and PVP molecules at the sub-micron scale. SERS and surface-enhanced confocal Raman microscopy(SECo RM) are performed on furosemide, PVP and furosemide/PVP composite particles sputtered with silver(40 nm). SERS and SECo RM maps reveal that furosemide/PVP particle surfaces mainly consist of PVP molecules. The combination of surface and bulk sensitive analyses reveal that furosemide/PVP sub-micron particles are formed by the agglomeration of primary furosemide nanocrystals embedded in a thin PVP matrix. Interestingly, both far-field Raman microscopy and SECo RM provide molecular information on a statistically-relevant amount of sub-micron particles in a single microscopic map;this combination is thus an effective and time-saving tool for investigating organic sub-micron composites.

关键词： SERS Confocal Raman microscopy Surface characterization Sub-micron particles Pharmaceutic composites

Belt and Road Initiative ＆ Investment in Sustainable Development Field from China

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Belt and Road Initiative ＆ Investment in Sustainable Develo...

作者： jean-baptiste Blondaux 上海交通大学

学位级别：硕士

The principal aimed of this study was to show a correlation of Belt and Road Initiative and sustainable development for future years and additionally,tends to explain by which process,strategy Belt and Road Initiative works on to improve their *** master thesis methodology was based on qualitative research with four experts that gives their advice and opinions on the problematic during interview *** meet those experts in specific forums such as the forum of “Education for the Belt and Road Initiative,Our Shared Dream” The 8th International Educational Forum on the 03/04/2019 or at the Shanghai Expat Services Conferences on Green Technology in *** also complete our answer with quantitative research made by an online survey with 200 answers and also by two case analyses with one focusing on a BRI failure in Myanmar with a view to learning from past errors and the other case highlight a formula developed by researchers that shows the evolution of sustainable development score through Belt and Road Initiative,which could be interesting to implement as an official *** to our research,average sustainability through Belt and Road Initiative is low,but in constant positive ***,we could affirm a positive correlation between BRI and the SD field for future *** than that,from our quantitative research that has been done via an online survey with 200 answers,people trust and have faith in the ability of such a project to positively correlate with a sustainable development *** master thesis also highlights the desire of Chinese and Western European countries to financially involved themselves if the sustainable conditions are respected which represents a new pathway for the financial worlds to attract *** the other hand,this study is reinforced by qualitative research made by interviews with professional experts’ link to BRI and – or,sustainable development *** the case analysis and qualitative researc

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Diallel analyses of soluble sugar content in cowpea (Vigna unguiculata ***.)

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The Crop Journal 2017年第6期5卷 553-559页

作者： Maina Antoine Nassourou Tchiagam jean baptiste Noubissié Yanou Nicolas Njintang Joseph Martin Bell Department of Biological Sciences Faculty of Science University of Ngaoundéré P.O. Box 454 Ngaoundéré Cameroon Department of Food Science and Nutrition ENSAI University of Ngaoundéré P.O. Box 455 Ngaoundéré Cameroon Genetics and Plant Breeding Unit Department of Plant Biology Faculty of Science University of Yaoundé I P.O. Box 812 Yaoundé Cameroon

The content of soluble sugar in cowpea(Vigna unguiculata L. Walp.) seeds is important for their acceptability to consumers. The objective of this study was to evaluate the genetic control of soluble sugar content in cowpea using diallel analysis. For this purpose,half-diallel crosses were made among seven diverse parents. The amount of total soluble sugar was estimated by the phenol sulfuric acid reagent method and reducing sugar were measured by the DNS(3,5-dinitrosalicylic acid) reagent method. The total soluble sugar ranged from 11.12(VYA) to 40.79 mg g^(-1)(IT93 K-693-2) with a mean of 22.31 mg g^(-1).Reducing soluble sugar showed a mean value of 9.11 mg g^(-1) and ranged from 13.61(TVx3236) to 4.98 mg g^(-1)(Lori niebe). Diallel analysis showed that both additive and non-additive gene effects were significant in the genetic control of these traits. However,dominance variance was greater than additive variance for soluble sugar. The traits were controlled mainly by an overdominance model, suggesting the advantage of delaying selection to later generations. Soluble sugar content was found to be highly heritable, with broad-sense heritability ranging from 0.987 to 0.976. Narrow-sense heritability ranged from0.154 to 0.422 and revealed the lower importance of additive variance. Parents and F_1 hybrids differed significantly on the basis of their general and specific combining abilities,respectively. Recessive alleles had positive effects on total soluble sugar and reducing soluble sugar. These results could help cowpea breeders improve the acceptability of cowpea seeds and cowpea-based foods by appropriate selection.

关键词： Cowpea Genetic improvement Diallel analysis Soluble sugar

Twinning-induced plasticity(TWIP)effect in multi-phase metastable beta Zr-Nb alloys

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Journal of Materials Science & Technology 2023年第8期139卷 120-125页

作者： Junhui Tang Ahmed Zorgati jean-baptiste Philippe Vermaut Frédéric Prim Fan Sun PSL Research University Chimie ParisTechCNRS-UMR8247Institut de Recherche de Chimie ParisParis 75005France Sorbonne University Ecole PolytechniquePalaiseau 91128France Gaillard Paris-Saclay University Commissariatàl’Energie AtomiqueService d’Etude des Matériaux IrradiésGif-Sur-Yvette 911191France PSL Research University Chimie ParisTechCNRS-UMR8247Institut de Recherche de Chimie ParisParis 75005France Sorbonne UniversityUPMC University ParisUFR926Paris 75005France

During the last decades,a large amount of scientific works had been devoted toβ-type Zr and Ti alloys for biomedical applica-tions due to their high strength,good corrosion resistance,low magnetic susceptibility and ... 详细信息

关键词： alloys corrosion resistance

Reciprocal interactions between gut microbiota and autophagy

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World Journal of Gastroenterology 2021年第48期27卷 8283-8301页

作者： Pierre Lapaquette jean-baptiste Bizeau Niyazi Acar Marie-Agnès Bringer UMR PAM A 02.102 University Bourgogne Franche-ComtéAgrosup DijonDijon 21000France Eye and Nutrition Research Group Centre des Sciences du Goût et de l'AlimentationAgroSup DijonCNRSINRAEUniversitéBourgogne Franche-ComtéDijon 21000France

A symbiotic relationship has set up between the gut microbiota and its host in the course of evolution,forming an interkingdom *** gut offers a favorable ecological niche for microbial communities,with the whole body and external factors(e.g.,diet or medications)contributing to modulating this ***,the gut microbiota is important for maintaining health by acting not only on the gut mucosa but also on other ***,failure in one or another of these two partners can lead to the breakdown in their symbiotic equilibrium and contribute to disease onset and/or *** microbial and host processes are devoted to facing up the stress that could alter the symbiosis,ensuring the resilience of the *** these processes,autophagy is a host catabolic process integrating a wide range of stress in order to maintain cell survival and *** cytoprotective mechanism,which is ubiquitous and operates at basal level in all tissues,can be rapidly down-or upregulated at the transcriptional,post-transcriptional,or post-translational levels,to respond to various stress *** of its sensitivity to all,metabolic-,immune-,and microbial-derived stimuli,autophagy is at the crossroad of the dialogue between changes occurring in the gut microbiota and the host *** this review,we first delineate the modulation of host autophagy by the gut microbiota locally in the gut and in peripheral ***,we describe the autophagy-related mechanisms affecting the gut *** conclude this review with the current challenges and an outlook toward the future interventions aiming at modulating host autophagy by targeting the gut microbiota.

关键词： Gut microbiota Autophagy Probiotic Brain Liver Muscle

Botanicals and plant strengtheners for potato and tomato cultivation in Africa

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Journal of Integrative Agriculture 2020年第2期19卷 406-427页

作者： Tewodros MULUGETA jean-baptiste MUHINYUZA Reinette GOUWS-MEYER Lerato MATSAUNYANE Erik ANDREASSON Erik ALEXANDERSSON Department of Zoological Sciences Addis Ababa UniversityAddis Ababa 1000Ethiopia Department of Biology Kotebe Metropolitan UniversityAddis Ababa 1000Ethiopia College of Agriculture Animal Science and Veterinary Medicine(UR-CAVM)Busogo CampusUniversity of RwandaMusanze 210Rwanda Department of Crop Sciences Tshwane University of TechnologyPretoria 0183South Africa Department of Plant Breeding Agricultural Research Council-Vegetable and Ornamental PlantsPretoria 0001South Africa Department of Plant Protection Biology Swedish University of Agricultural Sciences(SLU)Alnarp SE-23053Sweden

This review provides a summary of botanicals and plant strengtheners that have potential uses for disease and pest management in potato and tomato cultivation in *** discuss their possible use to prevent major diseases and pests which infest potato and tomato,such as early and late blight,bacterial wilt,potato tuber moth,and tomato *** are several examples of the successful uses of botanicals for pathogen and pest control relevant for different African climatic conditions;however,most of these studies have been conducted in vitro and often lack field *** strengtheners(substances that induce and improve crop resistance,yield,and quality)are little studied and used in Africa in comparison to North America and *** possible benefits of using botanicals and plant strengtheners instead of conventional pesticides are discussed here in relation to human health and the environment as well as their modes of action and accessibility to *** of knowledge of the composition and active ingredients of extracts,environmental concerns,uncertainties regarding stability and formulation,lack of legislation and limited support from governments,hamper the development of botanicals and plant strengtheners for use in sustainable African agriculture.

关键词： African agriculture botanicals crop protection pathogen plant strengtheners pesticide pests diseases potato tomato

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线状卡宾碳的研究进展和稳定性讨论(英文)

新型炭材料 2005年第1期20卷 83-92页

作者：传秀云王统宽 jean baptiste DONNET 北京大学地球与空间学院北京100871 URCOM/UFRST Ecole Nationale Supérieurede Chimiede Mulhouse/Universitéde Haute Alsace

综合评述了所有存在的太空星际空间、地球和多种生物体中的线状卡宾碳以及在实验室合成的各种线状卡宾碳,重点评述了线状卡宾碳的稳定性和存在性。分析认为线状卡宾碳的稳定性与其类型、所处气氛、环境有关,提出可以通过插层化合物和端... 详细信息

综合评述了所有存在的太空星际空间、地球和多种生物体中的线状卡宾碳以及在实验室合成的各种线状卡宾碳,重点评述了线状卡宾碳的稳定性和存在性。分析认为线状卡宾碳的稳定性与其类型、所处气氛、环境有关,提出可以通过插层化合物和端部基团连接等方法获得稳定的线状卡宾碳。

关键词：线状卡宾碳稳定性插层化合物化学结构化学性质